49795202
  -OEChem-04252405153D

 53 56  0     1  0  0  0  0  0999 V2000
    1.4691   -4.5932   -0.2671 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    2.2542   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.1321    0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -1.4747    0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -1.1584   -1.4734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    3.5207    1.4018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    0.5113   -0.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275    1.2329   -1.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2889    1.2901   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    2.1455   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319    2.6753    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    1.4392   -2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -0.0767   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    2.4940    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    1.9857    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    3.3637    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    3.8431    2.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -2.5276   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.7978    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    2.6824   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -3.1433   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    0.3064    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.1910   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    1.0031   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -3.5361   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -3.3220    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -4.1072    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -3.8934    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -4.2857    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.6537   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0811   -0.8323   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.7894   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.3163   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9093    0.7481   -3.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    1.3154   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489    2.4614   -3.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -1.0081   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262    3.6756    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    4.5238    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -2.5610   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -3.0915   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    0.2423    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    3.6095   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -0.6191    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    2.7441   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -3.3952   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064   -3.0189    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.0766   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -4.0320    3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -4.7293    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -1.7322   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789   -0.9349   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108    0.0323   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 30  2  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795202

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
46
90
43
104
97
84
109
8
101
107
70
113
67
93
79
88
74
115
94
47
51
72
17
103
114
41
53
89
117
69
111
62
100
16
77
44
102
31
27
110
116
58
73
78
19
83
6
63
80
81
75
105
10
7
40
56
34
45
98
32
112
15
28
96
66
106
118
68
21
37
50
52
82
92
60
3
14
39
24
64
61
87
1
76
71
22
5
65
26
91
35
29
4
57
13
38
59
18
95
25
42
12
23
49
99
11
108
54
48
9
33
20
85
55
30
86
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 -0.14
11 0.39
13 0.57
16 -0.15
17 0.16
18 0.44
19 -0.15
2 -0.36
20 -0.15
21 -0.14
22 -0.15
23 -0.15
24 0.12
25 -0.15
26 -0.15
27 0.18
28 -0.15
29 -0.15
3 -0.57
30 0.57
31 0.06
37 0.37
38 0.15
39 0.15
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.73
50 0.15
6 -0.62
7 -0.55
8 0.34
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 donor
5 2 8 9 10 11 rings
6 15 19 20 22 23 24 rings
6 21 25 26 27 28 29 rings
6 6 10 11 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
02F7D08200000002

> <PUBCHEM_MMFF94_ENERGY>
92.8016

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17910957933373799022
11374522 58 17470744659423926931
11756154 5 18337111267209727298
12156800 1 17612364849172298915
12712778 12 18192123067191574434
12788726 201 18412257337823374346
14114206 34 18268967861172845788
14251740 79 18410573985425900686
14251757 5 18335422417513246534
14279260 333 18269269081153725430
14844126 61 17632005377950083580
150020 26 17107639774186042891
15160629 131 17774991346505198527
15322534 239 18338517439561063870
15351339 4 18264192648130264715
15927050 60 18339914919372126263
161222 10 18193859054439257238
17627616 140 18116986702788369074
17909252 39 17977955910261734464
19611394 137 18127958919139095944
20764821 26 18339655532610846174
20775438 99 16687906699398745311
20775530 9 17759521466482523267
23428019 142 18261106379331551626
23466295 7 18189907572082229579
3737641 26 17688606269505418684
395649 100 18410863140954338486
404807 14 18053668263328311903
474144 1 17679555910124743162
50677037 204 17256508735667124906
5265222 85 18260545645407253933
70634741 139 18263368139670015564
9896288 288 17913789223023617697

> <PUBCHEM_SHAPE_MULTIPOLES>
607.28
9.7
7.27
1.83
19.16
5.79
-0.07
2.55
3.91
-4.57
-3.46
-1.66
-0.61
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1321.484

> <PUBCHEM_SHAPE_VOLUME>
332.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$